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PaFeSi3

Alexandria ALEX

Alex-ID: agm003715892 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PaFeSi3
Alex-ID
agm003715892
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
316.85
ų
Cell a
3.9544
Å
Cell b
7.8629
Å
Cell c
10.1904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeSi3
Pa
4.00 · 20.0%
Fe
4.00 · 20.0%
Si
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.5161
eV/atom
Corrected total energy
-147.2436
eV
Raw total energy
-147.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
16.3835
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC3_187_spg62

Decomposition

Pa3Fe2Si7 FeSi2

Computed at

2022-04-17 22:21:12.659277

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003715892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003715892
data_agm003715892
_cell_length_a     3.95437
_cell_length_b     7.86294
_cell_length_c     10.19040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.84951
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.75000 0.81063 0.02752 1.00000
  Pa2 Pa 0.25000 0.68937 0.52752 1.00000
  Pa3 Pa 0.75000 0.31063 0.47248 1.00000
  Pa4 Pa 0.25000 0.18937 0.97248 1.00000
  Fe1 Fe 0.25000 0.07631 0.65957 1.00000
  Fe2 Fe 0.25000 0.57631 0.84043 1.00000
  Fe3 Fe 0.75000 0.42369 0.15957 1.00000
  Fe4 Fe 0.75000 0.92369 0.34043 1.00000
  Si1 Si 0.25000 0.55163 0.07166 1.00000
  Si2 Si 0.75000 0.44837 0.92834 1.00000
  Si3 Si 0.25000 0.05163 0.42834 1.00000
  Si4 Si 0.75000 0.94837 0.57166 1.00000
  Si5 Si 0.25000 0.36672 0.68502 1.00000
  Si6 Si 0.75000 0.13328 0.18502 1.00000
  Si7 Si 0.25000 0.86672 0.81498 1.00000
  Si8 Si 0.75000 0.59527 0.71679 1.00000
  Si9 Si 0.25000 0.40473 0.28321 1.00000
  Si10 Si 0.75000 0.09527 0.78321 1.00000
  Si11 Si 0.75000 0.63328 0.31498 1.00000
  Si12 Si 0.25000 0.90473 0.21679 1.00000
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